2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C22H22N2O6 — CID 118177177

IUPAC2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCOc1cccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)c1
InChIInChI=1S/C22H22N2O6/c1-30-17-4-2-3-16(11-17)15-7-5-14(6-8-15)13-24-10-9-18(25)20(22(24)29)21(28)23-12-19(26)27/h2-8,11,25H,9-10,12-13H2,1H3,(H,23,28)(H,26,27)
InChIKeyBSLZBRFBAPRQRN-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.11
Rot. Bonds7

About 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177177) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118177177
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCOc1cccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)c1
InChIInChI=1S/C22H22N2O6/c1-30-17-4-2-3-16(11-17)15-7-5-14(6-8-15)13-24-10-9-18(25)20(22(24)29)21(28)23-12-19(26)27/h2-8,11,25H,9-10,12-13H2,1H3,(H,23,28)(H,26,27)
InChIKeyBSLZBRFBAPRQRN-UHFFFAOYSA-N
XLogP2.11
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177202
2-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176811
2-[[1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177078
2-[[1-[(4-ethylphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176826
4-[[5-(carboxymethylcarbamoyl)-4-hydroxy-6-oxo-2,3-dihydropyridin-1-yl]methyl]benzoic acid
CID 118177074
CID 118113236
CID 118113236
2-[[4-hydroxy-6-oxo-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73052861
2-[[4-hydroxy-1-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118113152
2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176904
2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176816
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177025

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177177) is 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is COc1cccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)c1.
What is the InChIKey of 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is BSLZBRFBAPRQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-30-17-4-2-3-16(11-17)15-7-5-14(6-8-15)13-24-10-9-18(25)20(22(24)29)21(28)23-12-19(26)27/h2-8,11,25H,9-10,12-13H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 410.43 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).